ethyl (3S,4S)-4-methyl-2-oxopyrrolidine-3-carboxylate

C8H13NO3 — CID 165064993

IUPACethyl (3S,4S)-4-methyl-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NC[C@H]1C
InChIInChI=1S/C8H13NO3/c1-3-12-8(11)6-5(2)4-9-7(6)10/h5-6H,3-4H2,1-2H3,(H,9,10)/t5-,6+/m1/s1
InChIKeyRUVIJIQXIMNWAC-RITPCOANSA-N
MW171.20 g/mol
LogP-0.07
Rot. Bonds2

About ethyl (3S,4S)-4-methyl-2-oxopyrrolidine-3-carboxylate

ethyl (3S,4S)-4-methyl-2-oxopyrrolidine-3-carboxylate (PubChem CID 165064993) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is ethyl (3S,4S)-4-methyl-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-4-methyl-2-oxopyrrolidine-3-carboxylate
PubChem CID165064993
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nameethyl (3S,4S)-4-methyl-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NC[C@H]1C
InChIInChI=1S/C8H13NO3/c1-3-12-8(11)6-5(2)4-9-7(6)10/h5-6H,3-4H2,1-2H3,(H,9,10)/t5-,6+/m1/s1
InChIKeyRUVIJIQXIMNWAC-RITPCOANSA-N
XLogP-0.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate
CID 22298238
ethyl (4R,4aR,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-4-carboxylate
CID 6541014
ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 118038022
ethyl (1S,5R,6R)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 169274214
ethyl 4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 130007839
ethane;ethyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate;formic acid
CID 141179041
ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate
CID 139293918
cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 15253094
ethyl 2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate
CID 122402974
diethyl (2S,3R,5S,6S)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate
CID 124603795
ethyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 142493746
ethyl 4-(3-hydroxy-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 170994003

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-4-methyl-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S,4S)-4-methyl-2-oxopyrrolidine-3-carboxylate (CID 165064993) is ethyl (3S,4S)-4-methyl-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-4-methyl-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4S)-4-methyl-2-oxopyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1C(=O)NC[C@H]1C.
What is the InChIKey of ethyl (3S,4S)-4-methyl-2-oxopyrrolidine-3-carboxylate?
The InChIKey is RUVIJIQXIMNWAC-RITPCOANSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-12-8(11)6-5(2)4-9-7(6)10/h5-6H,3-4H2,1-2H3,(H,9,10)/t5-,6+/m1/s1.
What are the key properties of ethyl (3S,4S)-4-methyl-2-oxopyrrolidine-3-carboxylate?
ethyl (3S,4S)-4-methyl-2-oxopyrrolidine-3-carboxylate has a molecular weight of 171.20 g/mol, XLogP of -0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-4-methyl-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 165064993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).